3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide

C20H14ClF3N2O3S — CID 75925533

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-16-7-3-12(9-15(16)20(22,23)24)4-8-17(27)25-14-5-1-13(2-6-14)10-26-18(28)11-30-19(26)29/h1-9H,10-11H2,(H,25,27)
InChIKeyYAEXHYQFIJNPHV-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.21
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide (PubChem CID 75925533) has the molecular formula C20H14ClF3N2O3S and a molecular weight of 454.86 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
PubChem CID75925533
Molecular FormulaC20H14ClF3N2O3S
Molecular Weight454.86 g/mol
Exact Mass454.04
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-16-7-3-12(9-15(16)20(22,23)24)4-8-17(27)25-14-5-1-13(2-6-14)10-26-18(28)11-30-19(26)29/h1-9H,10-11H2,(H,25,27)
InChIKeyYAEXHYQFIJNPHV-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46807397
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 136696067
(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56508153
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide (CID 75925533) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is YAEXHYQFIJNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S/c21-16-7-3-12(9-15(16)20(22,23)24)4-8-17(27)25-14-5-1-13(2-6-14)10-26-18(28)11-30-19(26)29/h1-9H,10-11H2,(H,25,27).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 454.86 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 75925533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).